3-[4-(1,1-difluoroethyl)imidazol-1-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole

C19H12F5N3O2 — CID 118180323

IUPAC3-[4-(1,1-difluoroethyl)imidazol-1-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
SMILESCC(F)(F)c1cn(-c2noc3ccc(-c4ccc(OC(F)(F)F)cc4)cc23)cn1
InChIInChI=1S/C19H12F5N3O2/c1-18(20,21)16-9-27(10-25-16)17-14-8-12(4-7-15(14)29-26-17)11-2-5-13(6-3-11)28-19(22,23)24/h2-10H,1H3
InChIKeyOWFUDVZWNLARQX-UHFFFAOYSA-N
MW409.31 g/mol
LogP5.69
Rot. Bonds4

About 3-[4-(1,1-difluoroethyl)imidazol-1-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole

3-[4-(1,1-difluoroethyl)imidazol-1-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole (PubChem CID 118180323) has the molecular formula C19H12F5N3O2 and a molecular weight of 409.31 g/mol. Its IUPAC name is 3-[4-(1,1-difluoroethyl)imidazol-1-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole.

Molecular Properties

Compound Name3-[4-(1,1-difluoroethyl)imidazol-1-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
PubChem CID118180323
Molecular FormulaC19H12F5N3O2
Molecular Weight409.31 g/mol
Exact Mass409.08
IUPAC Name3-[4-(1,1-difluoroethyl)imidazol-1-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
SMILESCC(F)(F)c1cn(-c2noc3ccc(-c4ccc(OC(F)(F)F)cc4)cc23)cn1
InChIInChI=1S/C19H12F5N3O2/c1-18(20,21)16-9-27(10-25-16)17-14-8-12(4-7-15(14)29-26-17)11-2-5-13(6-3-11)28-19(22,23)24/h2-10H,1H3
InChIKeyOWFUDVZWNLARQX-UHFFFAOYSA-N
XLogP5.69
TPSA53.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.31
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,1-difluoroethyl)imidazol-1-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The IUPAC name of 3-[4-(1,1-difluoroethyl)imidazol-1-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole (CID 118180323) is 3-[4-(1,1-difluoroethyl)imidazol-1-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole.
What is the SMILES notation for 3-[4-(1,1-difluoroethyl)imidazol-1-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The canonical SMILES for 3-[4-(1,1-difluoroethyl)imidazol-1-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole is CC(F)(F)c1cn(-c2noc3ccc(-c4ccc(OC(F)(F)F)cc4)cc23)cn1.
What is the InChIKey of 3-[4-(1,1-difluoroethyl)imidazol-1-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The InChIKey is OWFUDVZWNLARQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F5N3O2/c1-18(20,21)16-9-27(10-25-16)17-14-8-12(4-7-15(14)29-26-17)11-2-5-13(6-3-11)28-19(22,23)24/h2-10H,1H3.
What are the key properties of 3-[4-(1,1-difluoroethyl)imidazol-1-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
3-[4-(1,1-difluoroethyl)imidazol-1-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole has a molecular weight of 409.31 g/mol, XLogP of 5.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,1-difluoroethyl)imidazol-1-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole is sourced from PubChem (CID 118180323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).